MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00145821

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1CC)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H28N2O3S/c1-5-21-8-6-7-9-24(21)26-25(28)22-13-11-20(12-14-22)17-27(31(4,29)30)23-15-10-18(2)19(3)16-23/h6-16H,5,17H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.037 kcal/mol

Physical Properties
Molecular Weight: 436.576 g/mol	logS: -6.65986	SlogP: 5.35071	Reactive groups: 0

Topological Properties
Globularity: 0.108293	Sterimol/B1: 3.0679	Sterimol/B2: 3.6745	Sterimol/B3: 5.21363
Sterimol/B4: 8.60761	Sterimol/L: 17.6866

Surface and Volume Properties
Accessible surface: 711.482	Positive charged surface: 397.234	Negative charged surface: 314.248	Volume: 423.875
Hydrophobic surface: 592.836	Hydrophilic surface: 118.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.